(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C27H29ClN4O7S — CID 100705130

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100705130) has the molecular formula C27H29ClN4O7S and a molecular weight of 589.07 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100705130
• Molecular Formula: C27H29ClN4O7S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.14
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C27H29ClN4O7S/c1-29-27(34)24(15-19-8-5-4-6-9-19)30(17-20-10-7-11-21(28)14-20)26(33)18-31(40(3,37)38)23-16-22(32(35)36)12-13-25(23)39-2/h4-14,16,24H,15,17-18H2,1-3H3,(H,29,34)/t24-/m0/s1
• InChIKey: KOKWYRMRJGAJRY-DEOSSOPVSA-N
• XLogP: 3.41
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100705130) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is KOKWYRMRJGAJRY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN4O7S/c1-29-27(34)24(15-19-8-5-4-6-9-19)30(17-20-10-7-11-21(28)14-20)26(33)18-31(40(3,37)38)23-16-22(32(35)36)12-13-25(23)39-2/h4-14,16,24H,15,17-18H2,1-3H3,(H,29,34)/t24-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 589.07 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100705130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).